Diclobutrazol - analytical standard, mixture of stereo isomers , CAS No.75736-33-3

CAS: 75736-33-3 Cat. No.: D114489 Formule: C₁₅H₁₉Cl₂N₃O Poids moléculaire: 328.24 Numéro CE: 620-436-0

QUALITÉ & PURETÉ Analytical standard, mixture of stereo isomers

Synonyms

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol|1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-|1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol #|Diclobutrazole|alpha-tert-Butyl-beta-((2,4-dichlorophenyl)methyl)-1H-1,2,4-triazol-1-ethanol|PP296|Vigil|Pesticide6_Diclobutrazol_C15H19Cl2N3O_1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol|ALPHA-TERT-BUTYL-BETA-[(2,4-DICHLOROPHENYL)METHYL]-1H-1,2,4-TRIAZOL-1-ETHANOL|Diclobutrazol [BSI:ISO]|1H-1,2,4-Triazole-1-ethanol, .beta.-[(2,4-dichlorophenyl)methyl]-.alpha.-(1,1-dimethylethyl)-, (.alpha.R,.beta.R)-rel-|Dichlobutrazol|1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol|1H-1,2,4-Triazole-1-ethanol, .beta.-((2,4-dichlorophenyl)methyl)-.alpha.-(1,1-dimethylethyl)-,(R*,R*)-(.+/-.)-|DICLOBUTRAZOL

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | 1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)- | 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol # | Diclobutrazole | alpha-tert-Butyl-beta-((2,4-dichlorophenyl)methyl)-1H-1,2,4-triazol-1-ethanol | PP Afficher plus

Spécifications et pureté

analytical standard, mixture of stereo isomers

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528775179

Sourires canoniques

CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O

IUPAC Name

1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

InChIKey

URDNHJIVMYZFRT-UHFFFAOYSA-N

INCHI

1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

Isomères SMILES

CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O

WGK Allemagne

2

RTECS

XZ4804000

Numéro ONU

3077

Poids moléculaire

328.24

Reaxy-Rn

809075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=809075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dichlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amphetamine or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• External Descriptors: Conazole fungicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°F): >100 °C
• Point d'éclair (°C): >100°C
• Poids moléculaire: 328.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 327.091 Da
• Monoisotopic Mass: 327.091 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1